CAS RN: 1809980-22-0
9-Methymyrrhone
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1809980-22-0
- Purity/Analytical Methods: >99.0%
1809980-22-0 / (8R)-4-methoxy-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one
Basic Information
CAS
1809980-22-0
Multi CAS
No
Molecular Formula
C16H18O3
Molecular Weight
258.310000
Exact Mass
258.125594
SMILES
C[C@@H]1CC2=C3C(=COC3=C(C(=C2C(=O)C1)C)OC)C
InChI
InChI=1S/C16H18O3/c1-8-5-11-13-9(2)7-19-16(13)15(18-4)10(3)14(11)12(17)6-8/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKey
YRLDTAQTJKXXFC-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
74.06
TPSA
39.44
LogP / Solubility
WLOGP
3.82
MLOGP
3.37
XLogP3
3.6
Consensus LogP
3.6
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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